Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053360/sa2020sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053360/sa2020Isup2.hkl |
CCDC reference: 633986
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.016 Å
- H-atom completeness 96%
- Disorder in solvent or counterion
- R factor = 0.032
- wR factor = 0.080
- Data-to-parameter ratio = 10.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ir1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S1' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C10' PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 6.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 16 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 1
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C15 H24 F3 Ir1 N1 O5.5 S2 Atom count from _chemical_formula_moiety:C30 H48 F6 Ir2 N2 O11 S4 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C15 H24 F3 Ir1 N1 O5.5 S2 Atom count from the _atom_site data: C15 H23 F3 Ir1 N1 O5.5 S2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C15 H24 F3 Ir1 N1 O5.5 S2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 60.00 60.00 0.00 H 96.00 92.00 4.00 F 12.00 12.00 0.00 Ir 4.00 4.00 0.00 N 4.00 4.00 0.00 O 22.00 22.00 0.00 S 8.00 8.00 0.00 REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 2681 Count of symmetry unique reflns 2191 Completeness (_total/calc) 122.36% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 490 Fraction of Friedel pairs measured 0.224 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: R3m/V (Siemens, 1989); cell refinement: R3m/V; data reduction: XDISK (Siemens, 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1995); software used to prepare material for publication: SHELXL97.
[Ir(C10H15)(C4H8NO2S)](CF3SO3)·0.5H2O | F(000) = 1204 |
Mr = 619.67 | Dx = 1.905 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 35 reflections |
a = 8.510 (5) Å | θ = 5.3–17.4° |
b = 10.728 (3) Å | µ = 6.43 mm−1 |
c = 23.664 (4) Å | T = 292 K |
V = 2160.4 (14) Å3 | Prism, yellow |
Z = 4 | 0.49 × 0.28 × 0.23 mm |
Siemens P4 four-circle diffractometer | 2487 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.030 |
Graphite monochromator | θmax = 25.0°, θmin = 2.1° |
ω scans | h = −10→1 |
Absorption correction: psi-scan (XPREP in SHELXTL; Sheldrick, 1995) | k = −1→12 |
Tmin = 0.130, Tmax = 0.230 | l = −1→28 |
2865 measured reflections | 3 standard reflections every 100 reflections |
2677 independent reflections | intensity decay: 2% |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.032 | H-atom parameters constrained |
wR(F2) = 0.080 | w = 1/[σ2(Fo2) + (0.0479P)2 + 2.2565P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
2677 reflections | Δρmax = 1.37 e Å−3 |
256 parameters | Δρmin = −0.83 e Å−3 |
16 restraints | Absolute structure: Flack (1983), with how many Friedel pairs? |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.007 (16) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ir1 | 0.22851 (4) | 0.83836 (3) | 0.109223 (13) | 0.04355 (12) | |
S1 | 0.3311 (3) | 1.0219 (3) | 0.06728 (11) | 0.0596 (6) | |
O1 | 0.2830 (8) | 0.7527 (6) | 0.0308 (2) | 0.0516 (15) | |
O2 | 0.2585 (9) | 0.7838 (7) | −0.0606 (2) | 0.0648 (19) | |
N1 | 0.0374 (9) | 0.8846 (8) | 0.0574 (3) | 0.0468 (19) | |
H11 | −0.0303 | 0.8204 | 0.0549 | 0.056* | |
H12 | −0.0139 | 0.9514 | 0.0711 | 0.056* | |
C1 | 0.2222 (12) | 0.8063 (9) | −0.0126 (3) | 0.051 (2) | |
C2 | 0.1074 (12) | 0.9129 (10) | 0.0010 (4) | 0.053 (2) | |
H2 | 0.0258 | 0.9198 | −0.0280 | 0.064* | |
C3 | 0.1980 (14) | 1.0336 (9) | 0.0066 (4) | 0.063 (3) | |
H31 | 0.1257 | 1.1025 | 0.0120 | 0.075* | |
H32 | 0.2578 | 1.0490 | −0.0276 | 0.075* | |
C4 | 0.5132 (13) | 0.9839 (13) | 0.0310 (5) | 0.079 (4) | |
H41 | 0.5006 | 0.9069 | 0.0108 | 0.118* | |
H42 | 0.5963 | 0.9753 | 0.0582 | 0.118* | |
H43 | 0.5389 | 1.0493 | 0.0049 | 0.118* | |
C1' | 0.3794 (11) | 0.8130 (13) | 0.1810 (5) | 0.070 (4) | |
C2' | 0.3194 (13) | 0.6959 (11) | 0.1652 (4) | 0.068 (4) | |
C3' | 0.1521 (13) | 0.7016 (10) | 0.1687 (4) | 0.067 (3) | |
C4' | 0.1116 (10) | 0.8221 (12) | 0.1890 (4) | 0.062 (3) | |
C5' | 0.2508 (13) | 0.8929 (10) | 0.1964 (4) | 0.068 (3) | |
C11' | 0.5525 (12) | 0.845 (2) | 0.1861 (5) | 0.099 (5) | |
H111 | 0.5817 | 0.8474 | 0.2253 | 0.148* | |
H112 | 0.5713 | 0.9254 | 0.1694 | 0.148* | |
H113 | 0.6140 | 0.7834 | 0.1668 | 0.148* | |
C21' | 0.413 (2) | 0.5840 (14) | 0.1460 (6) | 0.117 (7) | |
H211 | 0.5227 | 0.6040 | 0.1462 | 0.175* | |
H212 | 0.3813 | 0.5614 | 0.1084 | 0.175* | |
H213 | 0.3937 | 0.5154 | 0.1711 | 0.175* | |
C31' | 0.041 (2) | 0.5939 (15) | 0.1568 (7) | 0.113 (6) | |
H311 | −0.0632 | 0.6156 | 0.1693 | 0.169* | |
H312 | 0.0758 | 0.5211 | 0.1768 | 0.169* | |
H313 | 0.0389 | 0.5770 | 0.1170 | 0.169* | |
C41' | −0.0523 (12) | 0.8684 (17) | 0.2004 (5) | 0.091 (5) | |
H411 | −0.1199 | 0.8447 | 0.1698 | 0.136* | |
H412 | −0.0510 | 0.9575 | 0.2038 | 0.136* | |
H413 | −0.0904 | 0.8324 | 0.2350 | 0.136* | |
C51' | 0.264 (2) | 1.0228 (12) | 0.2175 (5) | 0.110 (5) | |
H511 | 0.3352 | 1.0687 | 0.1939 | 0.164* | |
H512 | 0.3032 | 1.0220 | 0.2556 | 0.164* | |
H513 | 0.1626 | 1.0618 | 0.2168 | 0.164* | |
S1' | 0.9045 (5) | 0.2216 (3) | 0.11935 (18) | 0.0903 (11) | |
O1' | 0.9918 (18) | 0.2425 (15) | 0.1701 (6) | 0.177 (7) | |
O2' | 0.880 (2) | 0.0931 (9) | 0.1056 (6) | 0.152 (6) | |
O3' | 0.9385 (17) | 0.3006 (14) | 0.0736 (5) | 0.155 (6) | |
C10' | 0.709 (2) | 0.2678 (11) | 0.1383 (5) | 0.104 (5) | |
F1' | 0.7075 (17) | 0.3841 (10) | 0.1515 (6) | 0.187 (6) | |
F2' | 0.6096 (14) | 0.2572 (13) | 0.0976 (6) | 0.150 (4) | |
F3' | 0.665 (2) | 0.2111 (16) | 0.1827 (6) | 0.223 (8) | |
OW1' | 0.314 (5) | 0.372 (4) | 0.0406 (16) | 0.214 (15)* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir1 | 0.03606 (17) | 0.0562 (2) | 0.03839 (17) | 0.00281 (16) | −0.00147 (13) | 0.00189 (16) |
S1 | 0.0590 (15) | 0.0588 (15) | 0.0610 (14) | −0.0100 (13) | 0.0018 (12) | −0.0051 (12) |
O1 | 0.048 (4) | 0.057 (3) | 0.050 (3) | 0.007 (4) | 0.002 (3) | −0.002 (3) |
O2 | 0.071 (5) | 0.085 (4) | 0.039 (3) | 0.018 (4) | 0.007 (3) | −0.005 (3) |
N1 | 0.040 (4) | 0.054 (5) | 0.046 (4) | 0.004 (4) | −0.005 (3) | −0.016 (4) |
C1 | 0.050 (5) | 0.062 (6) | 0.042 (4) | 0.000 (5) | −0.006 (4) | −0.002 (4) |
C2 | 0.046 (5) | 0.068 (6) | 0.045 (5) | 0.006 (5) | −0.002 (4) | 0.012 (5) |
C3 | 0.076 (7) | 0.053 (5) | 0.059 (5) | −0.001 (6) | 0.002 (6) | 0.017 (5) |
C4 | 0.054 (6) | 0.104 (10) | 0.078 (8) | −0.019 (7) | 0.007 (6) | −0.002 (8) |
C1' | 0.045 (5) | 0.114 (11) | 0.052 (6) | 0.012 (7) | −0.007 (5) | 0.005 (7) |
C2' | 0.075 (8) | 0.088 (10) | 0.042 (5) | 0.027 (7) | 0.011 (5) | 0.016 (6) |
C3' | 0.071 (7) | 0.085 (10) | 0.045 (5) | −0.004 (6) | 0.001 (5) | 0.016 (6) |
C4' | 0.042 (5) | 0.106 (10) | 0.036 (4) | 0.013 (7) | 0.009 (4) | 0.016 (7) |
C5' | 0.061 (7) | 0.101 (8) | 0.042 (5) | −0.002 (7) | −0.012 (5) | 0.001 (5) |
C11' | 0.051 (6) | 0.175 (17) | 0.070 (7) | −0.015 (11) | −0.014 (5) | −0.002 (11) |
C21' | 0.150 (16) | 0.110 (13) | 0.090 (10) | 0.066 (12) | 0.023 (11) | 0.058 (9) |
C31' | 0.131 (15) | 0.096 (12) | 0.111 (13) | −0.052 (11) | −0.012 (11) | 0.022 (10) |
C41' | 0.049 (6) | 0.150 (15) | 0.073 (7) | 0.025 (8) | 0.016 (6) | 0.023 (9) |
C51' | 0.131 (14) | 0.123 (11) | 0.074 (7) | 0.007 (13) | −0.017 (9) | −0.048 (8) |
S1' | 0.104 (3) | 0.069 (2) | 0.098 (3) | 0.024 (2) | −0.010 (2) | −0.003 (2) |
O1' | 0.174 (14) | 0.187 (16) | 0.170 (13) | 0.052 (13) | −0.102 (12) | −0.045 (12) |
O2' | 0.207 (16) | 0.085 (7) | 0.165 (12) | 0.048 (9) | 0.010 (13) | −0.038 (8) |
O3' | 0.135 (11) | 0.165 (13) | 0.166 (11) | 0.027 (10) | 0.030 (9) | 0.086 (11) |
C10' | 0.131 (16) | 0.088 (10) | 0.092 (10) | 0.000 (12) | 0.036 (12) | −0.019 (9) |
F1' | 0.165 (12) | 0.114 (7) | 0.283 (16) | 0.057 (8) | −0.019 (12) | −0.088 (9) |
F2' | 0.109 (8) | 0.171 (11) | 0.171 (11) | −0.019 (8) | −0.013 (8) | −0.009 (10) |
F3' | 0.28 (2) | 0.242 (17) | 0.150 (10) | 0.012 (17) | 0.101 (12) | 0.005 (11) |
Ir1—N1 | 2.096 (7) | C3'—C4' | 1.422 (13) |
Ir1—O1 | 2.122 (6) | C3'—C31' | 1.521 (12) |
Ir1—C3' | 2.134 (10) | C4'—C5' | 1.419 (13) |
Ir1—C4' | 2.142 (8) | C4'—C41' | 1.505 (11) |
Ir1—C1' | 2.147 (10) | C5'—C51' | 1.485 (12) |
Ir1—C5' | 2.154 (9) | C11'—H111 | 0.9600 |
Ir1—C2' | 2.165 (10) | C11'—H112 | 0.9600 |
Ir1—S1 | 2.372 (3) | C11'—H113 | 0.9600 |
S1—C4 | 1.818 (11) | C21'—H211 | 0.9600 |
S1—C3 | 1.834 (11) | C21'—H212 | 0.9600 |
O1—C1 | 1.286 (10) | C21'—H213 | 0.9600 |
O2—C1 | 1.201 (10) | C31'—H311 | 0.9600 |
N1—C2 | 1.493 (12) | C31'—H312 | 0.9600 |
N1—H11 | 0.9000 | C31'—H313 | 0.9600 |
N1—H12 | 0.9000 | C41'—H411 | 0.9600 |
C1—C2 | 1.538 (14) | C41'—H412 | 0.9600 |
C2—C3 | 1.512 (14) | C41'—H413 | 0.9600 |
C2—H2 | 0.9800 | C51'—H511 | 0.9600 |
C3—H31 | 0.9700 | C51'—H512 | 0.9600 |
C3—H32 | 0.9700 | C51'—H513 | 0.9600 |
C4—H41 | 0.9600 | S1'—O3' | 1.404 (9) |
C4—H42 | 0.9600 | S1'—O2' | 1.431 (10) |
C4—H43 | 0.9600 | S1'—O1' | 1.430 (10) |
C1'—C2' | 1.406 (14) | S1'—C10' | 1.794 (19) |
C1'—C5' | 1.438 (13) | C10'—F3' | 1.271 (11) |
C1'—C11' | 1.518 (11) | C10'—F2' | 1.286 (12) |
C2'—C3' | 1.427 (13) | C10'—F1' | 1.287 (11) |
C2'—C21' | 1.511 (12) | ||
N1—Ir1—O1 | 76.1 (3) | C1'—C2'—C21' | 126.8 (12) |
N1—Ir1—C3' | 108.2 (4) | C3'—C2'—C21' | 125.2 (13) |
O1—Ir1—C3' | 110.2 (3) | C1'—C2'—Ir1 | 70.3 (6) |
N1—Ir1—C4' | 100.1 (3) | C3'—C2'—Ir1 | 69.4 (6) |
O1—Ir1—C4' | 146.9 (4) | C21'—C2'—Ir1 | 124.3 (8) |
C3'—Ir1—C4' | 38.8 (4) | C4'—C3'—C2' | 107.4 (9) |
N1—Ir1—C1' | 163.1 (3) | C4'—C3'—C31' | 127.0 (11) |
O1—Ir1—C1' | 120.4 (4) | C2'—C3'—C31' | 125.4 (12) |
C3'—Ir1—C1' | 64.8 (4) | C4'—C3'—Ir1 | 70.9 (5) |
C4'—Ir1—C1' | 64.5 (4) | C2'—C3'—Ir1 | 71.8 (7) |
N1—Ir1—C5' | 124.4 (3) | C31'—C3'—Ir1 | 126.2 (9) |
O1—Ir1—C5' | 159.5 (3) | C5'—C4'—C3' | 109.1 (8) |
C3'—Ir1—C5' | 65.3 (4) | C5'—C4'—C41' | 125.1 (12) |
C4'—Ir1—C5' | 38.6 (3) | C3'—C4'—C41' | 125.8 (12) |
C1'—Ir1—C5' | 39.1 (4) | C5'—C4'—Ir1 | 71.2 (5) |
N1—Ir1—C2' | 143.3 (4) | C3'—C4'—Ir1 | 70.3 (5) |
O1—Ir1—C2' | 98.7 (3) | C41'—C4'—Ir1 | 124.2 (7) |
C3'—Ir1—C2' | 38.8 (3) | C4'—C5'—C1' | 106.5 (9) |
C4'—Ir1—C2' | 64.4 (4) | C4'—C5'—C51' | 127.5 (13) |
C1'—Ir1—C2' | 38.0 (4) | C1'—C5'—C51' | 126.0 (13) |
C5'—Ir1—C2' | 64.8 (4) | C4'—C5'—Ir1 | 70.3 (5) |
N1—Ir1—S1 | 81.1 (2) | C1'—C5'—Ir1 | 70.2 (5) |
O1—Ir1—S1 | 85.01 (19) | C51'—C5'—Ir1 | 125.8 (8) |
C3'—Ir1—S1 | 163.5 (3) | C1'—C11'—H111 | 109.5 |
C4'—Ir1—S1 | 127.4 (4) | C1'—C11'—H112 | 109.5 |
C1'—Ir1—S1 | 102.5 (4) | H111—C11'—H112 | 109.5 |
C5'—Ir1—S1 | 98.2 (3) | C1'—C11'—H113 | 109.5 |
C2'—Ir1—S1 | 135.3 (3) | H111—C11'—H113 | 109.5 |
C4—S1—C3 | 99.9 (5) | H112—C11'—H113 | 109.5 |
C4—S1—Ir1 | 109.0 (5) | C2'—C21'—H211 | 109.5 |
C3—S1—Ir1 | 99.0 (3) | C2'—C21'—H212 | 109.5 |
C1—O1—Ir1 | 114.6 (6) | H211—C21'—H212 | 109.5 |
C2—N1—Ir1 | 105.1 (6) | C2'—C21'—H213 | 109.5 |
C2—N1—H11 | 110.7 | H211—C21'—H213 | 109.5 |
Ir1—N1—H11 | 110.7 | H212—C21'—H213 | 109.5 |
C2—N1—H12 | 110.7 | C3'—C31'—H311 | 109.5 |
Ir1—N1—H12 | 110.7 | C3'—C31'—H312 | 109.5 |
H11—N1—H12 | 108.8 | H311—C31'—H312 | 109.5 |
O2—C1—O1 | 124.2 (9) | C3'—C31'—H313 | 109.5 |
O2—C1—C2 | 120.7 (8) | H311—C31'—H313 | 109.5 |
O1—C1—C2 | 114.9 (7) | H312—C31'—H313 | 109.5 |
N1—C2—C3 | 107.4 (8) | C4'—C41'—H411 | 109.5 |
N1—C2—C1 | 106.8 (8) | C4'—C41'—H412 | 109.5 |
C3—C2—C1 | 109.3 (8) | H411—C41'—H412 | 109.5 |
N1—C2—H2 | 111.0 | C4'—C41'—H413 | 109.5 |
C3—C2—H2 | 111.0 | H411—C41'—H413 | 109.5 |
C1—C2—H2 | 111.0 | H412—C41'—H413 | 109.5 |
C2—C3—S1 | 109.0 (6) | C5'—C51'—H511 | 109.5 |
C2—C3—H31 | 109.9 | C5'—C51'—H512 | 109.5 |
S1—C3—H31 | 109.9 | H511—C51'—H512 | 109.5 |
C2—C3—H32 | 109.9 | C5'—C51'—H513 | 109.5 |
S1—C3—H32 | 109.9 | H511—C51'—H513 | 109.5 |
H31—C3—H32 | 108.3 | H512—C51'—H513 | 109.5 |
S1—C4—H41 | 109.5 | O3'—S1'—O2' | 115.8 (10) |
S1—C4—H42 | 109.5 | O3'—S1'—O1' | 116.4 (11) |
H41—C4—H42 | 109.5 | O2'—S1'—O1' | 114.8 (9) |
S1—C4—H43 | 109.5 | O3'—S1'—C10' | 102.5 (8) |
H41—C4—H43 | 109.5 | O2'—S1'—C10' | 100.8 (8) |
H42—C4—H43 | 109.5 | O1'—S1'—C10' | 103.2 (8) |
C2'—C1'—C5' | 108.9 (9) | F3'—C10'—F2' | 112.5 (17) |
C2'—C1'—C11' | 125.3 (13) | F3'—C10'—F1' | 105.0 (15) |
C5'—C1'—C11' | 125.6 (13) | F2'—C10'—F1' | 105.2 (15) |
C2'—C1'—Ir1 | 71.7 (6) | F3'—C10'—S1' | 110.4 (14) |
C5'—C1'—Ir1 | 70.7 (5) | F2'—C10'—S1' | 113.4 (10) |
C11'—C1'—Ir1 | 127.9 (9) | F1'—C10'—S1' | 109.7 (13) |
C1'—C2'—C3' | 108.0 (9) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H11···O2i | 0.90 | 2.12 | 2.984 (11) | 160 |
N1—H12···O2′ii | 0.90 | 1.95 | 2.846 (13) | 176 |
Symmetry codes: (i) x−1/2, −y+3/2, −z; (ii) x−1, y+1, z. |
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